Letteratura scientifica selezionata sul tema "Transition path identification"
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Articoli di riviste sul tema "Transition path identification"
Zahn, Dirk. "Unprejudiced identification of reaction mechanisms from biased transition path sampling". Journal of Chemical Physics 123, n. 4 (22 luglio 2005): 044104. http://dx.doi.org/10.1063/1.1950672.
Testo completoBest, Robert B., e Gerhard Hummer. "Microscopic interpretation of folding ϕ-values using the transition path ensemble". Proceedings of the National Academy of Sciences 113, n. 12 (8 marzo 2016): 3263–68. http://dx.doi.org/10.1073/pnas.1520864113.
Testo completoLi, Hao, Ying Qiao, Zongxiang Lu e Baosen Zhang. "Power System Transition with Multiple Flexibility Resources: A Data-Driven Approach". Sustainability 14, n. 5 (24 febbraio 2022): 2656. http://dx.doi.org/10.3390/su14052656.
Testo completoWang, Xuechun, Songze Wu, Dongyan Wang e Yuyu Wei. "Multifunctional Identification and Transition Path of Rural Homesteads: A Case Study of Jilin Province". Land 13, n. 10 (30 settembre 2024): 1590. http://dx.doi.org/10.3390/land13101590.
Testo completoSetiartiti, Lilies, e Wafiyulloh Mubarrok. "Bantul's renewable energy potential: mapping the path to successful electricity transition". E3S Web of Conferences 508 (2024): 02008. http://dx.doi.org/10.1051/e3sconf/202450802008.
Testo completoLv, Huiying, Yuan Zhang e Jie Wang. "Network Threat Identification and Analysis Based on a State Transition Graph". Cybernetics and Information Technologies 13, Special-Issue (1 dicembre 2013): 51–61. http://dx.doi.org/10.2478/cait-2013-0037.
Testo completoValerio, Paolo, Roberto Vitelli, Anna Lisa Amodeo, Alain Giami e Cristiano Scandurra. "Gender Identification and Transition Path in Italian Trans Population: The Decline of the Genitals Centrality". Journal of Sexual Medicine 14, n. 5 (maggio 2017): e240. http://dx.doi.org/10.1016/j.jsxm.2017.04.679.
Testo completoLee, Yong-Sok, Victor W. Pike e Milan Hodoscek. "Identification of the Transition States in the Inversion of 1,4-Benzodiazepines with theAb InitioReplica Path Method". Journal of Physical Chemistry A 112, n. 7 (febbraio 2008): 1604–11. http://dx.doi.org/10.1021/jp077738o.
Testo completoPavlenko, K. V., e A. A. Bochaver. "Subjective Well-Being of School Students in Situation of Self-Identification". Психологическая наука и образование 25, n. 6 (2020): 51–62. http://dx.doi.org/10.17759/pse.2020250605.
Testo completoZahn, Dirk. "Publisher’s Note: “Unprejudiced identification of reaction mechanisms from biased transition path sampling” [J. Chem. Phys. 123, 044104 (2005)]". Journal of Chemical Physics 123, n. 9 (settembre 2005): 099901. http://dx.doi.org/10.1063/1.2049272.
Testo completoTesi sul tema "Transition path identification"
Milia, Valentin. "Couplage de modèles de chimie quantique et d'algorithmes haute performance pour l'exploration globale du paysage énergétique de systèmes atomiques et moléculaires". Electronic Thesis or Diss., Université de Toulouse (2023-....), 2024. http://www.theses.fr/2024TLSEP095.
Testo completoThe primary aim of this thesis is to develop efficient methods for characterizing molecular conformations at a quantum level. Various methods devoted to the computation of molecular potential energy are reviewed, as well as the most popular potential energy surfaces (PES) global exploration schemes. In this context, a key contribution of this thesis is the coupling of the robotics-inspired Iterative Global exploration and LOcal Optimization (IGLOO) method, implemented in the MoMA software, with the quantum Density-Functional based Tight-Binding (DFTB) potential, implemented in the deMonNano software. The IGLOO algorithm integrates the motion planning Rapidly-exploring Random Trees (RRT) algorithm with local optimization and structural filtering. A proof of concept has been done through the identification of low-energy conformations of the alanine dipeptide.The IGLOO/DFTB coupling has been applied to the mapping of the PES of three close-sized molecules of the phthalate family (dibutyl phthalate DBP, benzyl butyl phthalate BBP and di-2-ethylhexyl phthalate DEHP), providing detailed insights into their different conformational landscapes. Various geometrical descriptors have been used to analyze their structure-energy relationships. Coulomb interactions, steric hindrance, and dispersive interactions have been found to drive the geometric properties and a strong correlation has been evidenced between the two dihedral angles describing the side-chains orientation of the phthalate molecules. The results demonstrate the method's capability to identify low-energy minima without prior knowledge of the PES.Furthermore, an innovative algorithm for the large-scale generation of molecular structures, including a conformational variety, is presented. It combines molecular graph generation with atom or fragment addition techniques. It is applied to provide an extensive database of 3D structures of hydrogenated amorphous carbon (a-CH) molecules. The analysis of the database generated in this study provides a comprehensive understanding of the relationship between the geometrical and electronic descriptors of a-C:H structures. These properties are compared with those of compact Polycyclic Aromatic Hydrocarbons and linear chains, representing limit cases.Finally, a review is given on methods aiming at identifying saddle points and transition paths between low-energy conformations on the PES. A first step toward the identification of transition paths between low-energy conformations using a motion planning algorithm, known as Transition-based Rapidly-exploring Random Trees (T-RRT), is presented. A similarity measure, designated as the Symmetrized Segment-Path Distance (SSPD), is used to compare the generated trajectories. Subsequently, a clustering technique, namely the Hierarchical Clustering Analysis (HCA), is employed to group similar trajectories in order to identify the common pathways, thereby providing valuable insights into the dynamics of conformational changes. The methodology has been successfully applied to the identification of low-energy paths between two minima of the alanine dipeptide PES.Overall, the research presents significant advancements in the exploration of complex molecular PES at a quantum level including (i) the IGLOO/DFTB coupling (ii) a novel algorithm for 3D structure generation of large-scale molecules and (iii) an original scheme allowing for the identification of multiple transition paths. Correlations between the structural, energetic and electronic properties have been evidenced for the polluting phthalate molecules and astrophysically relevant hydrogenated amorphous carbon (a-CH) molecules. These contributions pave the way for future research, aiming to extend these methods to larger and more complex systems
Libri sul tema "Transition path identification"
Allen, Michael P., e Dominic J. Tildesley. Rare event simulation. Oxford University Press, 2017. http://dx.doi.org/10.1093/oso/9780198803195.003.0010.
Testo completoFikfak, Alenka, Saja Kosanović, Miha Konjar e Enrico Anguillari, a cura di. SUSTAINABILITY AND RESILIENCE: socio-spatial perspective. TU Delft Bouwkunde, 2018. http://dx.doi.org/10.47982/bookrxiv.23.
Testo completoCapitoli di libri sul tema "Transition path identification"
Passarelli, Rafael Novais. "Design for Disassembly and Reuse of Timber in Construction: Identification of Trends and Knowledge Gaps". In Creating a Roadmap Towards Circularity in the Built Environment, 57–67. Cham: Springer Nature Switzerland, 2023. http://dx.doi.org/10.1007/978-3-031-45980-1_6.
Testo completoCañada, Ernest. "Community-based tourism in a degrowth perspective." In Issues and cases of degrowth in tourism, 42–63. Wallingford: CABI, 2021. http://dx.doi.org/10.1079/9781789245073.0003.
Testo completoCañada, Ernest. "Community-based tourism in a degrowth perspective." In Issues and cases of degrowth in tourism, 42–63. Wallingford: CABI, 2021. http://dx.doi.org/10.1079/9781789245073.0042.
Testo completoGrotti, Vanessa, e Marc Brightman. "Hosting the Dead: Forensics, Ritual and the Memorialization of Migrant Human Remains in Italy". In Migrant Hospitalities in the Mediterranean, 69–104. Cham: Springer International Publishing, 2021. http://dx.doi.org/10.1007/978-3-030-56585-5_4.
Testo completoLewis, Nancy, Elizabeth Regosin e Rivka Rocchio. "Building a Local Network". In Research Anthology on Service Learning and Community Engagement Teaching Practices, 528–43. IGI Global, 2022. http://dx.doi.org/10.4018/978-1-6684-3877-0.ch030.
Testo completoLewis, Nancy, Elizabeth Regosin e Rivka Rocchio. "Building a Local Network". In Higher Education Accessibility Behind and Beyond Prison Walls, 26–46. IGI Global, 2020. http://dx.doi.org/10.4018/978-1-7998-3056-6.ch002.
Testo completoChaitanya P, Silpa, Harshini K, Moni Priyanka K, Pranavika Sri K e Pavani D. "Plant Disease Detection Using CNN". In Data Science and Intelligent Computing Techniques, 47–54. 2023a ed. Soft Computing Research Society, 2023. http://dx.doi.org/10.56155/978-81-955020-2-8-5.
Testo completoKaur, Jasneet, e Suresh Ray. "Identification and Management of High Risk Complications during Postnatal Period by Ground Level Workers". In Midwifery [Working Title]. IntechOpen, 2021. http://dx.doi.org/10.5772/intechopen.97533.
Testo completoGrundstein, Michel. "Knowledge-Based Management: The Creative Power of Tacit Knowledge in the “Age of New Normal”". In Recent Advances in Knowledge Management [Working Title]. IntechOpen, 2022. http://dx.doi.org/10.5772/intechopen.101947.
Testo completoWilliams, Kimberly D., e Lesley A. Gregoricka. "A Path Forward to an Integrated Study of Bioarchaeology in Southeastern Arabia". In Mortuary and Bioarchaeological Perspectives on Bronze Age Arabia, 1–18. University Press of Florida, 2019. http://dx.doi.org/10.5744/florida/9781683400790.003.0001.
Testo completoAtti di convegni sul tema "Transition path identification"
Klocke, Fritz, Guido Wirtz e Drazˇen Veselovac. "Design Approach for Adaptive Axial Force Control in Gun Drilling". In ASME 2008 International Mechanical Engineering Congress and Exposition. ASMEDC, 2008. http://dx.doi.org/10.1115/imece2008-66405.
Testo completoLou, Fangyuan, Herbert M. Harrison, William J. Brown e Nicole L. Key. "Investigation of Surge in a Transonic Centrifugal Compressor With Vaned Diffuser: Part 2 – Correlation With Subcomponent Characteristics". In ASME Turbo Expo 2022: Turbomachinery Technical Conference and Exposition. American Society of Mechanical Engineers, 2022. http://dx.doi.org/10.1115/gt2022-82686.
Testo completoReddicharla, Nagaraju, Prabhaker Reddy Varnam, Premachandran Nair, Salwa Mohamed Al-Marzooqi e Mayada Ali Sultan Ali. "Empowering the Workforce of the Future Through Strategic Data Science Framework to Demystify Digitalization in ADNOC Onshore to Create Sustainable Business Value". In ADIPEC. SPE, 2022. http://dx.doi.org/10.2118/210907-ms.
Testo completoPeterson, Lukas, e Andrei Zagrai. "Characterization of Aluminum and Steel Thin Plates Using Electromagnetic Acoustic Transducers". In ASME 2022 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2022. http://dx.doi.org/10.1115/imece2022-96395.
Testo completoDuarte, Clarissa, Lorene dos Santos e Rayssa D'Ávila. "ROTAS CIDADÃS E CAMINHABILIDADE FI-DIGITAL. Metodologia multidisciplinar para identificação de rotas estratégicas para pedestres". In Seminario Internacional de Investigación en Urbanismo. Universitat Politècnica de Catalunya, Grup de Recerca en Urbanisme, 2024. http://dx.doi.org/10.5821/siiu.12689.
Testo completoMuhammad, Adnan, Xavier Goddyn, Luis Moreira, Melroy Anthony D'Cruz, Juan Pablo Freile, Nagendra Mehrotra, Simon Payne Storey e Christopher Han. "Advanced 3D Seismic Studies Delineate Paleo Geomorphology and Facies Distribution at the End of the Thamama Depositional History, Dubai Offshore". In ADIPEC. SPE, 2022. http://dx.doi.org/10.2118/211656-ms.
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